Molecular Docking Studies of Phytoconstituents Identified in Traditional Siddha Polyherbal Formulations Against Possible Targets of SARS-CoV-2

The Indian Traditional Medicines System has long used Siddha polyherbal formulations for different viral diseases. ingredients of these formulas have been proven to be antiviral. study focuses on in silico computational evaluation phytoconstituents the official formulation Kabasura, Thonthasura, and Vishasura Kudineer, which were widely treating fever respiratory infections may influence current SARS-CoV-2 coronary virus pandemic. Maestro interface (Schrödinger Suite, LLC, NY) was molecular docking studies against MPro (PDB ID 5R82, 6Y2F, 6LU7), Nsp15 endoribonuclease (6W01), RNA-dependent RNA polymerase (6M71), spike protein (6VW1) SARS-CoV-2. In addition, pharmacokinetics (ADME) safety profile prediction performed identify best drug candidates using Qikpro Toxicity Estimation Software Tool (T.E.S.T). A total 36 compounds screened, nine displayed strong binding affinity drug-likeness. Luteolin chrysoeriol produced stronger results. These free oral toxicity as evaluated by estimation software. Based further vitro, vivo, clinical effectiveness trials, prevention or treatment per system traditional medicines.